4-(2-chloroacetyl)-3-fluoro-5-nitrobenzaldehyde

C9H5ClFNO4 — CID 171015734

IUPAC4-(2-chloroacetyl)-3-fluoro-5-nitrobenzaldehyde
SMILESO=Cc1cc(F)c(C(=O)CCl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H5ClFNO4/c10-3-8(14)9-6(11)1-5(4-13)2-7(9)12(15)16/h1-2,4H,3H2
InChIKeyHPWJCPXSBAMFCR-UHFFFAOYSA-N
MW245.59 g/mol
LogP1.97
Rot. Bonds4

About 4-(2-chloroacetyl)-3-fluoro-5-nitrobenzaldehyde

4-(2-chloroacetyl)-3-fluoro-5-nitrobenzaldehyde (PubChem CID 171015734) has the molecular formula C9H5ClFNO4 and a molecular weight of 245.59 g/mol. Its IUPAC name is 4-(2-chloroacetyl)-3-fluoro-5-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(2-chloroacetyl)-3-fluoro-5-nitrobenzaldehyde
PubChem CID171015734
Molecular FormulaC9H5ClFNO4
Molecular Weight245.59 g/mol
Exact Mass244.99
IUPAC Name4-(2-chloroacetyl)-3-fluoro-5-nitrobenzaldehyde
SMILESO=Cc1cc(F)c(C(=O)CCl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H5ClFNO4/c10-3-8(14)9-6(11)1-5(4-13)2-7(9)12(15)16/h1-2,4H,3H2
InChIKeyHPWJCPXSBAMFCR-UHFFFAOYSA-N
XLogP1.97
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.59
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(2-chloroacetyl)-3-fluoro-5-nitrobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-fluoro-4-formyl-6-nitrophenoxy)acetic acid
CID 18452147
2-chloro-1-(6-fluoro-2-methyl-3-nitrophenyl)ethanone
CID 131480552
4-bromo-3,5-dinitrobenzaldehyde
CID 91286899
6-(2-chloroacetyl)-3-fluoro-2-nitrobenzaldehyde
CID 171015569
2-chloro-1-(2-iodo-4-methyl-6-nitrophenyl)ethanone
CID 171017372
1-(2-bromo-4-methyl-6-nitrophenyl)-2-chloroethanone
CID 131404421
4-fluoro-2-formyl-6-nitrobenzoyl chloride
CID 171014702
4-acetyl-3,5-difluorobenzaldehyde
CID 170901914
4-formyl-2-methoxy-6-nitrobenzamide
CID 171023035
1-(4-bromo-2-methoxy-6-nitrophenyl)-2-chloroethanone
CID 171007642
1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone
CID 131626004
2-(4-formyl-2-methyl-6-nitrophenyl)acetic acid
CID 171014462

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroacetyl)-3-fluoro-5-nitrobenzaldehyde?
The IUPAC name of 4-(2-chloroacetyl)-3-fluoro-5-nitrobenzaldehyde (CID 171015734) is 4-(2-chloroacetyl)-3-fluoro-5-nitrobenzaldehyde.
What is the SMILES notation for 4-(2-chloroacetyl)-3-fluoro-5-nitrobenzaldehyde?
The canonical SMILES for 4-(2-chloroacetyl)-3-fluoro-5-nitrobenzaldehyde is O=Cc1cc(F)c(C(=O)CCl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-chloroacetyl)-3-fluoro-5-nitrobenzaldehyde?
The InChIKey is HPWJCPXSBAMFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNO4/c10-3-8(14)9-6(11)1-5(4-13)2-7(9)12(15)16/h1-2,4H,3H2.
What are the key properties of 4-(2-chloroacetyl)-3-fluoro-5-nitrobenzaldehyde?
4-(2-chloroacetyl)-3-fluoro-5-nitrobenzaldehyde has a molecular weight of 245.59 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroacetyl)-3-fluoro-5-nitrobenzaldehyde is sourced from PubChem (CID 171015734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).